Ca3CoRhO6
This compound is a complex oxide characterized by a unique crystal structure featuring one-dimensional chains of alternating metal ions. It is primarily studied in condensed matter physics for its intriguing magnetic properties and potential for hosting exotic electronic states.
CaCoORh
Overview
Key Properties
Cross-validated computational properties for Ca3CoRhO6, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.02–0.76 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.018 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3CoRhO6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.02 | 0.0182 | -6.930 | 4.65 |
| C2/c (No. 15) | monoclinic | 0.26 | 0.0184 | -6.930 | 4.66 |
| P2 (No. 3) | monoclinic | 0.00 | 0.0190 | -6.930 | 4.66 |
| P1 (No. 1) | triclinic | 0.00 | 0.0192 | -6.930 | 4.64 |
| P2/c (No. 13) | monoclinic | 0.00 | 0.0194 | -6.929 | 4.63 |
| R-3c (No. 167) | trigonal | 0.76 | 0.0568 | -6.892 | 4.69 |
| R-3c (No. 167) | Trigonal | — | — | — | 4.69 |
| R-3c (No. 167) | Trigonal | — | — | — | 5.04 |
| R-3c (No. 167) | Trigonal | — | — | — | 4.87 |
| R-3c (No. 167) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
Uses
Applications
Where Ca3CoRhO6 is used.
Fundamental condensed matter researchMagnetic materials studySolid-state physics investigations
Reference
Frequently Asked Questions
Common questions about Ca3CoRhO6, answered from cross-validated data.
What is Ca3CoRhO6?
This compound is a complex oxide characterized by a unique crystal structure featuring one-dimensional chains of alternating metal ions. It is primarily studied in condensed matter physics for its intriguing magnetic properties and potential for hosting exotic electronic states.
What is Ca3CoRhO6 used for?
Ca3CoRhO6 is used in fundamental condensed matter research, magnetic materials study, and solid-state physics investigations.
What is the band gap of Ca3CoRhO6?
Ca3CoRhO6 has a DFT-computed band gap of 0.02–0.76 eV across 11 reported structures.
Is Ca3CoRhO6 a metal, semiconductor, or insulator?
With a band gap up to 0.76 eV it is a semiconductor.
Is Ca3CoRhO6 thermodynamically stable?
Ca3CoRhO6 has a lowest energy above hull of 0.018 eV/atom (near hull (likely stable)).
What is the crystal structure of Ca3CoRhO6?
The lowest-energy reported polymorph of Ca3CoRhO6 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Ca3CoRhO6?
The computed density of the ground-state structure of Ca3CoRhO6 is 4.65 g/cm³.
How many polymorphs of Ca3CoRhO6 are known?
11 structures of Ca3CoRhO6 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Ca3CoRhO6 contain?
Ca3CoRhO6 contains Ca, Co, O, and Rh (4 elements).
Where does the data for Ca3CoRhO6 come from?
Ca3CoRhO6 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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